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[
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[
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"C",
"H",
"P"
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0.1,
0.2,
0.6,
0.1
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35,
15,
6,
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1,
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1,
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[
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"H",
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0.2,
0.6,
0.1
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0.049996037467
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[
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0.688553424462... | [
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0.3333333333333333,
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[
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false,
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0.4,
0.2,
0.2
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[
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0.00... | [
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0.4,
0.2,
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0.2,
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[
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2.28734162... | [
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[
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[
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[
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1.3436047... | [
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"C",
"H",
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0.2857142857142857,
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[
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0.520133274... | [
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0.2857142857142857,
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[
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1.98693725650... | [
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false,
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0.2222222222222222,
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[
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0.2222222222222222,
0.5555555555555556,
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[
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false,
false
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0.2222222222222222,
0.5555555555555556,
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[
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1.34325559690... | [
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false
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"C",
"H",
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0.2222222222222222,
0.5555555555555556,
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[
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0.4,
0.2,
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[
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0... | [
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0.4,
0.2,
0.2
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[
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[
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[
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[
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0.303576447011
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0.16920778... | [
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false,
false
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"C",
"H",
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[
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false,
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[
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[
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0
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[
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[
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[
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-1.089251040293,
-0.001750153802
],
[
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-0.020135962293,
-0.001207965002
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[
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1.315477056207,
0.000454636698
],
[
0.693737236789,
-1.9485042389... | [
false,
false,
false
] | C2H5BrSi | BrC2H5Si | A5B2CD | [
"Br",
"C",
"H",
"Si"
] | [
0.1111111111111111,
0.2222222222222222,
0.5555555555555556,
0.1111111111111111
] | [
35,
14,
6,
6,
1,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__196"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
3189965969655945549971107789894645268185437219367386513069158414892207382518754431094346880916129314344982849273571366680060475330150771767695706249511259 | PO_8903363147812692394424821 | 8903363147812692394424821922550501555290065850224271368170957334796349155059391879369982123355874398612000265756362470878744553456683034588865122558593697 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -858.618714 | null | null | null | null | null | null | null | null | null | null | null | CO_8810877009651663931138189 | 8810877009651663931138189459037472559290635636910543911787571531183092391639853212056501172812471640290582739484316797625510825558401921028724419294778732 | 10746163670256874445230816089341130912855585055051415176291946109271539793304206702006835623345646369810868966575205558094549159831756240430324215440141683 | [
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[
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[
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[
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[
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[
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0.033650000124,
0.088653738318
],
[
4.002568515973,
0.98787184762... | [
false,
false,
false
] | C2H5BrSi | BrC2H5Si | A5B2CD | [
"Br",
"C",
"H",
"Si"
] | [
0.1111111111111111,
0.2222222222222222,
0.5555555555555556,
0.1111111111111111
] | [
6,
14,
6,
35,
1,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__197"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
7311413881994917298658483680314922604737600252903882437031832767214976167587823883972316605698495730343426906369976756457720107043551816582803160768162643 | PO_8257771796087992053196215 | 8257771796087992053196215126286635208582086829781614462602930446704780662627870364025823109365904740506542123253174494857193684170683371903663176745340403 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -858.674688 | null | null | null | null | null | null | null | null | null | null | null | CO_1030649644452660558621406 | 10306496444526605586214067694851719037302034991636379977062642965346129321497265916418438281498637870654059247729661780253158303379421714591627934523960538 | 12557846242573619762348895298199737401691614787450863700358062756363423578313157299555916525322917852019913920160924424304606160883711306607828414381594556 | [
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[
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] | [
[
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],
[
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0.442291088905
],
[
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1.064628433082,
0.155955560805
],
[
1.132421229871,
-0.392560390118,
-0.264541584495
],
[
-1.931955055729,
-1.51314102... | [
false,
false,
false
] | C2H5BrSi | BrC2H5Si | A5B2CD | [
"Br",
"C",
"H",
"Si"
] | [
0.1111111111111111,
0.2222222222222222,
0.5555555555555556,
0.1111111111111111
] | [
6,
14,
6,
35,
1,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__198"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
11135522959393426629140606779223371192144341204220335490639652818021220025539166263732534696541328061427323176582536230083719826696887001226196731070049711 | PO_5287762623793245425054784 | 5287762623793245425054784228325330237379050966324164515801469396489696240071205308920405106558717933028638986016392205965273647963764994354583326519954204 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -858.747288 | null | null | null | null | null | null | null | null | null | null | null | CO_1083307849024379769229770 | 1083307849024379769229770260174987155176148685997849971365811428156346357868870570654011323202112301669008848149351422597347547627902047781053874100599321 | 655358351102365573442136161446068966811898475331811763310001783334010741928255436149105865914857269170381386202006763125236825409397989539382971763560778 | [
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[
0,
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0
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[
0,
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0
]
] | [
[
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],
[
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0.349955313879,
0.591842561188
],
[
2.116376877517,
-0.526034758521,
-0.064929573112
],
[
1.477400242017,
1.213244967979,
-0.327418829512
],
[
0.562663351317,
0.6576780777... | [
false,
false,
false
] | C2H5BrSi | BrC2H5Si | A5B2CD | [
"Br",
"C",
"H",
"Si"
] | [
0.1111111111111111,
0.2222222222222222,
0.5555555555555556,
0.1111111111111111
] | [
35,
6,
14,
6,
1,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__199"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
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